Structure Database (LMSD)

Common Name
(Z)-3-Hexenyl hexanoate
Systematic Name
(Z)-3-Hexenyl hexanoate
Synonyms
  • WE(6:1(3Z)/6:0)
LM ID
LMFA07010594
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
WE 12:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
RGACQXBDYBCJCY-ALCCZGGFSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
SMILES (Click to copy)
O=C(CCCCC)OCC/C=C\CC

Other Databases

HMDB ID
HMDB0033378
CHEBI ID
171813
PubChem CID
5352543

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.75
Molar Refractivity 59.64

Admin

Created at
-
Updated at
-